methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C21H32I2O8 — CID 159586407

About methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 159586407) has the molecular formula C21H32I2O8 and a molecular weight of 666.29 g/mol. Its IUPAC name is methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 159586407
• Molecular Formula: C21H32I2O8
• Molecular Weight: 666.29 g/mol
• Exact Mass: 666.02
• IUPAC Name: methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)COC(=O)C(C)(CCI(C)C)I(C)C
• InChI: InChI=1S/C21H32I2O8/c1-21(23(4)5,7-8-22(2)3)20(27)29-10-13(24)30-16-11-9-12-15(14(11)18(25)28-6)19(26)31-17(12)16/h11-12,14-17H,7-10H2,1-6H3
• InChIKey: MJRBYGSDVGFAGY-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.29
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 159586407) is methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)COC(=O)C(C)(CCI(C)C)I(C)C.

What is the InChIKey of methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is MJRBYGSDVGFAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32I2O8/c1-21(23(4)5,7-8-22(2)3)20(27)29-10-13(24)30-16-11-9-12-15(14(11)18(25)28-6)19(26)31-17(12)16/h11-12,14-17H,7-10H2,1-6H3.

What are the key properties of methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 666.29 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 159586407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).